FMO DATABASE

FMODB ID: PKK33

Calculation Name: 3PJY-A-Xray42

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 3PJY

Chain ID: A

ChEMBL ID:

UniProt ID: Q92PM3

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	241
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1471180.376426
FMO2-HF: Nuclear repulsion	1410153.66612
FMO2-HF: Total energy	-61026.710306
FMO2-MP2: Total energy	-61196.517768

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-9.343	-23.295	22.986	-6.394	-2.641	0.022

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.040

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	30	VAL	0	0.031	0.021	3.774	0.212	1.265	-0.004	-0.451	-0.598	0.002
4	A	31	SER	0	-0.046	-0.011	6.217	0.748	0.748	0.000	0.000	0.000	0.000
5	A	32	TYR	0	0.026	0.034	8.157	0.071	0.071	0.000	0.000	0.000	0.000
6	A	33	ALA	0	0.022	0.022	11.525	0.041	0.041	0.000	0.000	0.000	0.000
7	A	34	LYS	1	0.925	0.960	14.021	0.727	0.727	0.000	0.000	0.000	0.000
8	A	35	GLU	-1	-0.800	-0.900	16.258	-0.219	-0.219	0.000	0.000	0.000	0.000
9	A	36	ARG	1	0.825	0.899	20.042	0.244	0.244	0.000	0.000	0.000	0.000
10	A	37	VAL	0	0.016	0.017	23.341	0.017	0.017	0.000	0.000	0.000	0.000
11	A	38	ARG	1	0.790	0.868	25.828	0.154	0.154	0.000	0.000	0.000	0.000
12	A	39	LEU	0	0.014	0.014	29.364	0.004	0.004	0.000	0.000	0.000	0.000
13	A	40	ILE	0	-0.004	-0.012	31.631	0.006	0.006	0.000	0.000	0.000	0.000
14	A	41	THR	0	-0.028	-0.008	35.193	0.004	0.004	0.000	0.000	0.000	0.000
15	A	42	ALA	0	0.032	0.013	37.959	0.006	0.006	0.000	0.000	0.000	0.000
16	A	43	SER	0	-0.095	-0.049	41.180	0.006	0.006	0.000	0.000	0.000	0.000
17	A	44	GLY	0	0.025	0.010	40.401	0.005	0.005	0.000	0.000	0.000	0.000
18	A	45	ARG	1	0.882	0.957	38.183	0.132	0.132	0.000	0.000	0.000	0.000
19	A	46	THR	0	0.041	0.019	33.858	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	47	HIS	0	-0.074	-0.037	31.716	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	48	ASP	-1	-0.793	-0.872	27.903	-0.187	-0.187	0.000	0.000	0.000	0.000
22	A	49	LEU	0	0.005	0.002	24.685	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	50	THR	0	-0.036	-0.025	19.100	0.028	0.028	0.000	0.000	0.000	0.000
24	A	51	VAL	0	-0.008	0.007	19.896	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	52	GLU	-1	-0.819	-0.908	13.393	-1.045	-1.045	0.000	0.000	0.000	0.000
26	A	53	LEU	0	0.011	0.011	15.838	0.028	0.028	0.000	0.000	0.000	0.000
27	A	54	ALA	0	0.016	0.016	14.980	-0.088	-0.088	0.000	0.000	0.000	0.000
28	A	55	VAL	0	0.011	-0.010	15.517	0.066	0.066	0.000	0.000	0.000	0.000
29	A	56	ASP	-1	-0.833	-0.907	13.330	-0.507	-0.507	0.000	0.000	0.000	0.000
30	A	57	PRO	0	0.031	-0.005	16.647	-0.053	-0.053	0.000	0.000	0.000	0.000
31	A	58	SER	0	0.053	0.024	11.721	-0.049	-0.049	0.000	0.000	0.000	0.000
32	A	59	GLN	0	0.007	0.013	11.242	0.064	0.064	0.000	0.000	0.000	0.000
33	A	60	ARG	1	0.868	0.925	14.093	0.309	0.309	0.000	0.000	0.000	0.000
34	A	61	GLU	-1	-0.887	-0.917	16.996	-0.369	-0.369	0.000	0.000	0.000	0.000
35	A	62	GLN	0	-0.042	-0.033	11.173	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	63	GLY	0	0.020	0.005	15.249	-0.095	-0.095	0.000	0.000	0.000	0.000
37	A	64	LEU	0	0.008	-0.003	15.976	0.073	0.073	0.000	0.000	0.000	0.000
38	A	65	MET	0	0.021	0.060	15.421	0.026	0.026	0.000	0.000	0.000	0.000
39	A	66	TYR	0	-0.004	-0.003	13.069	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	67	ARG	1	0.789	0.900	14.792	0.860	0.860	0.000	0.000	0.000	0.000
41	A	68	ARG	1	0.930	0.955	17.642	0.559	0.559	0.000	0.000	0.000	0.000
42	A	69	GLN	0	-0.037	-0.008	19.257	0.040	0.040	0.000	0.000	0.000	0.000
43	A	70	MET	0	0.037	0.035	19.483	-0.090	-0.090	0.000	0.000	0.000	0.000
44	A	71	ALA	0	0.027	0.031	21.367	0.050	0.050	0.000	0.000	0.000	0.000
45	A	72	PRO	0	0.033	0.007	23.648	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	73	ASP	-1	-0.876	-0.892	24.923	-0.300	-0.300	0.000	0.000	0.000	0.000
47	A	74	HIS	1	0.822	0.887	19.974	0.459	0.459	0.000	0.000	0.000	0.000
48	A	75	GLY	0	0.110	0.042	21.068	0.024	0.024	0.000	0.000	0.000	0.000
49	A	76	MET	0	-0.086	0.012	14.909	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	77	LEU	0	0.025	0.014	19.500	0.045	0.045	0.000	0.000	0.000	0.000
51	A	78	PHE	0	-0.025	-0.013	19.160	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	79	ASP	-1	-0.787	-0.905	20.160	-0.206	-0.206	0.000	0.000	0.000	0.000
53	A	80	PHE	0	-0.007	-0.033	21.001	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	81	GLY	0	0.025	0.038	23.488	0.014	0.014	0.000	0.000	0.000	0.000
55	A	82	GLU	-1	-0.952	-0.987	24.089	-0.118	-0.118	0.000	0.000	0.000	0.000
56	A	83	THR	0	-0.015	-0.029	27.783	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	84	ARG	1	0.834	0.916	24.648	0.218	0.218	0.000	0.000	0.000	0.000
58	A	85	PRO	0	-0.005	0.015	30.646	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	86	VAL	0	0.021	0.020	26.806	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	87	MET	0	-0.031	-0.012	27.216	0.010	0.010	0.000	0.000	0.000	0.000
61	A	88	MET	0	0.020	0.024	22.437	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	89	TRP	0	-0.005	-0.020	22.198	0.044	0.044	0.000	0.000	0.000	0.000
63	A	90	MET	0	0.002	0.024	23.873	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	91	LYS	1	0.915	0.989	21.901	0.289	0.289	0.000	0.000	0.000	0.000
65	A	92	ASN	0	-0.029	-0.033	17.658	0.002	0.002	0.000	0.000	0.000	0.000
66	A	93	THR	0	-0.010	0.011	19.411	-0.080	-0.080	0.000	0.000	0.000	0.000
67	A	94	TYR	0	-0.043	-0.042	19.399	0.036	0.036	0.000	0.000	0.000	0.000
68	A	95	LEU	0	-0.019	0.005	20.653	0.043	0.043	0.000	0.000	0.000	0.000
69	A	96	PRO	0	0.041	0.030	24.193	0.001	0.001	0.000	0.000	0.000	0.000
70	A	97	LEU	0	0.027	0.011	22.550	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	98	ASP	-1	-0.740	-0.857	27.122	-0.214	-0.214	0.000	0.000	0.000	0.000
72	A	99	MET	0	-0.022	-0.011	25.699	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	100	LEU	0	-0.017	-0.010	28.082	0.025	0.025	0.000	0.000	0.000	0.000
74	A	101	PHE	0	0.039	0.024	28.423	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	102	ILE	0	-0.030	-0.017	27.515	0.017	0.017	0.000	0.000	0.000	0.000
76	A	103	ALA	0	0.077	0.038	29.881	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	104	SER	0	0.020	-0.005	29.676	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	105	ASP	-1	-0.881	-0.927	30.415	-0.126	-0.126	0.000	0.000	0.000	0.000
79	A	106	GLY	0	0.044	0.022	30.440	0.003	0.003	0.000	0.000	0.000	0.000
80	A	107	THR	0	-0.077	-0.047	31.434	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	108	ILE	0	-0.006	-0.001	31.710	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	109	ARG	1	0.874	0.942	33.709	0.138	0.138	0.000	0.000	0.000	0.000
83	A	110	THR	0	-0.018	-0.015	34.238	0.004	0.004	0.000	0.000	0.000	0.000
84	A	111	ILE	0	-0.039	-0.025	32.459	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	112	HIS	0	0.014	0.015	31.537	0.004	0.004	0.000	0.000	0.000	0.000
86	A	113	GLU	-1	-0.795	-0.884	31.570	-0.197	-0.197	0.000	0.000	0.000	0.000
87	A	114	ASN	0	0.004	0.007	31.635	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	115	ALA	0	0.081	0.061	28.143	0.012	0.012	0.000	0.000	0.000	0.000
89	A	116	VAL	0	-0.020	-0.026	29.416	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	117	PRO	0	0.001	0.008	25.910	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	118	HIS	0	-0.016	-0.002	22.864	0.051	0.051	0.000	0.000	0.000	0.000
92	A	119	SER	0	-0.009	0.015	26.013	0.015	0.015	0.000	0.000	0.000	0.000
93	A	120	GLU	-1	-0.840	-0.938	26.671	-0.266	-0.266	0.000	0.000	0.000	0.000
94	A	121	ALA	0	-0.020	0.003	28.449	0.009	0.009	0.000	0.000	0.000	0.000
95	A	122	ILE	0	-0.015	-0.017	28.660	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	123	ILE	0	-0.023	0.001	29.467	0.014	0.014	0.000	0.000	0.000	0.000
97	A	124	ASP	-1	-0.869	-0.950	29.936	-0.183	-0.183	0.000	0.000	0.000	0.000
98	A	125	SER	0	0.030	0.015	30.968	0.001	0.001	0.000	0.000	0.000	0.000
99	A	126	ARG	1	0.815	0.903	32.777	0.162	0.162	0.000	0.000	0.000	0.000
100	A	127	GLU	-1	-0.834	-0.863	35.434	-0.125	-0.125	0.000	0.000	0.000	0.000
101	A	128	PRO	0	-0.012	-0.013	33.250	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	129	VAL	0	0.015	0.015	29.143	0.006	0.006	0.000	0.000	0.000	0.000
103	A	130	ALA	0	0.013	0.017	27.901	0.002	0.002	0.000	0.000	0.000	0.000
104	A	131	TYR	0	0.000	0.020	23.639	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	132	VAL	0	0.029	0.023	24.517	0.018	0.018	0.000	0.000	0.000	0.000
106	A	133	LEU	0	-0.031	-0.001	23.534	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	134	GLU	-1	-0.787	-0.871	22.144	-0.412	-0.412	0.000	0.000	0.000	0.000
108	A	135	LEU	0	-0.011	-0.012	23.426	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	136	ASN	0	-0.015	-0.006	24.336	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	137	ALA	0	0.000	0.029	26.722	0.022	0.022	0.000	0.000	0.000	0.000
111	A	138	GLY	0	0.032	0.030	29.873	0.002	0.002	0.000	0.000	0.000	0.000
112	A	139	THR	0	0.003	-0.011	28.810	0.013	0.013	0.000	0.000	0.000	0.000
113	A	140	VAL	0	-0.001	0.010	31.385	0.011	0.011	0.000	0.000	0.000	0.000
114	A	141	LYS	1	0.968	0.996	33.467	0.166	0.166	0.000	0.000	0.000	0.000
115	A	142	ARG	1	0.810	0.901	29.754	0.243	0.243	0.000	0.000	0.000	0.000
116	A	143	LEU	0	-0.043	-0.025	30.534	0.009	0.009	0.000	0.000	0.000	0.000
117	A	144	GLY	0	0.004	0.034	35.206	0.008	0.008	0.000	0.000	0.000	0.000
118	A	145	VAL	0	-0.014	0.005	33.162	0.008	0.008	0.000	0.000	0.000	0.000
119	A	146	SER	0	0.003	0.007	36.303	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	147	PRO	0	0.032	0.013	36.787	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	148	GLY	0	0.013	0.022	37.279	0.009	0.009	0.000	0.000	0.000	0.000
122	A	149	ASP	-1	-0.740	-0.821	35.691	-0.133	-0.133	0.000	0.000	0.000	0.000
123	A	150	ARG	1	0.927	0.978	33.899	0.120	0.120	0.000	0.000	0.000	0.000
124	A	151	LEU	0	0.008	0.006	25.876	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	152	GLU	-1	-0.893	-0.957	29.899	-0.122	-0.122	0.000	0.000	0.000	0.000
126	A	153	GLY	0	0.041	0.008	25.979	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	154	ALA	0	-0.047	-0.013	23.306	0.022	0.022	0.000	0.000	0.000	0.000
128	A	155	GLY	0	0.008	0.000	24.016	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	156	LEU	0	-0.051	-0.010	25.318	0.001	0.001	0.000	0.000	0.000	0.000
130	A	157	NME	0	-0.024	-0.007	28.401	0.012	0.012	0.000	0.000	0.000	0.000
131	A	203	SO4	-2	-1.707	-1.802	35.157	-0.337	-0.337	0.000	0.000	0.000	0.000
132	A	204	SO4	-2	-1.596	-1.734	17.910	-1.149	-1.149	0.000	0.000	0.000	0.000
133	A	206	HOH	0	-0.021	-0.021	28.282	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	209	HOH	0	-0.022	-0.021	31.743	0.005	0.005	0.000	0.000	0.000	0.000
135	A	211	HOH	0	0.004	0.001	24.954	0.001	0.001	0.000	0.000	0.000	0.000
136	A	212	HOH	0	0.027	0.019	29.649	0.000	0.000	0.000	0.000	0.000	0.000
137	A	215	HOH	0	-0.031	-0.018	30.497	0.007	0.007	0.000	0.000	0.000	0.000
138	A	216	HOH	0	-0.029	-0.036	33.437	0.002	0.002	0.000	0.000	0.000	0.000
139	A	218	HOH	0	0.021	0.023	32.399	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	223	HOH	0	-0.012	-0.017	19.635	0.026	0.026	0.000	0.000	0.000	0.000
141	A	224	HOH	0	0.022	0.004	29.674	0.000	0.000	0.000	0.000	0.000	0.000
142	A	226	HOH	0	-0.022	-0.033	25.931	0.009	0.009	0.000	0.000	0.000	0.000
143	A	228	HOH	0	0.025	0.014	37.472	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	229	HOH	0	-0.084	-0.049	9.045	0.076	0.076	0.000	0.000	0.000	0.000
145	A	231	HOH	0	-0.031	-0.023	30.602	0.004	0.004	0.000	0.000	0.000	0.000
146	A	232	HOH	0	-0.056	-0.051	19.928	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	234	HOH	0	-0.020	-0.044	1.739	-9.891	-25.013	22.986	-5.894	-1.970	0.020
148	A	236	HOH	0	-0.032	-0.018	34.718	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	238	HOH	0	-0.008	-0.007	34.388	0.004	0.004	0.000	0.000	0.000	0.000
150	A	241	HOH	0	-0.052	-0.043	32.186	0.000	0.000	0.000	0.000	0.000	0.000
151	A	242	HOH	0	0.032	0.020	33.496	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	243	HOH	0	0.002	0.005	30.852	0.000	0.000	0.000	0.000	0.000	0.000
153	A	244	HOH	0	-0.012	-0.009	36.198	0.003	0.003	0.000	0.000	0.000	0.000
154	A	245	HOH	0	-0.012	-0.002	35.216	0.001	0.001	0.000	0.000	0.000	0.000
155	A	249	HOH	0	-0.009	-0.035	13.148	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	251	HOH	0	-0.049	-0.044	37.747	0.001	0.001	0.000	0.000	0.000	0.000
157	A	252	HOH	0	-0.035	-0.030	3.496	0.778	0.895	0.004	-0.049	-0.073	0.000
158	A	254	HOH	0	-0.063	-0.049	39.861	0.003	0.003	0.000	0.000	0.000	0.000
159	A	255	HOH	0	0.000	0.004	25.345	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	258	HOH	0	-0.020	-0.034	38.818	0.004	0.004	0.000	0.000	0.000	0.000
161	A	259	HOH	0	-0.038	-0.026	29.430	0.007	0.007	0.000	0.000	0.000	0.000
162	A	260	HOH	0	-0.041	-0.033	15.717	0.000	0.000	0.000	0.000	0.000	0.000
163	A	262	HOH	0	0.017	0.012	13.254	0.027	0.027	0.000	0.000	0.000	0.000
164	A	263	HOH	0	0.008	-0.009	20.753	0.010	0.010	0.000	0.000	0.000	0.000
165	A	264	HOH	0	-0.052	-0.035	28.465	0.005	0.005	0.000	0.000	0.000	0.000
166	A	265	HOH	0	-0.055	-0.049	33.331	0.002	0.002	0.000	0.000	0.000	0.000
167	A	267	HOH	0	-0.064	-0.042	27.402	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	269	HOH	0	-0.042	-0.031	35.048	0.005	0.005	0.000	0.000	0.000	0.000
169	A	270	HOH	0	0.015	0.000	13.448	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	273	HOH	0	-0.029	-0.041	14.056	0.030	0.030	0.000	0.000	0.000	0.000
171	A	275	HOH	0	-0.024	-0.035	22.986	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	276	HOH	0	-0.031	-0.029	33.890	0.004	0.004	0.000	0.000	0.000	0.000
173	A	277	HOH	0	-0.003	0.014	13.943	-0.070	-0.070	0.000	0.000	0.000	0.000
174	A	278	HOH	0	0.015	0.013	34.520	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	280	HOH	0	0.052	0.035	32.190	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	281	HOH	0	-0.028	-0.017	24.158	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	282	HOH	0	-0.048	-0.035	24.690	0.010	0.010	0.000	0.000	0.000	0.000
178	A	286	HOH	0	0.017	0.012	14.251	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	288	HOH	0	-0.044	-0.029	34.978	0.004	0.004	0.000	0.000	0.000	0.000
180	A	290	HOH	0	-0.007	-0.008	10.686	0.040	0.040	0.000	0.000	0.000	0.000
181	A	292	HOH	0	-0.001	0.023	16.990	0.015	0.015	0.000	0.000	0.000	0.000
182	A	294	HOH	0	-0.010	-0.020	29.331	0.002	0.002	0.000	0.000	0.000	0.000
183	A	295	HOH	0	0.006	0.008	31.869	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	296	HOH	0	0.007	-0.011	23.162	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	297	HOH	0	-0.026	-0.020	18.017	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	300	HOH	0	-0.029	-0.021	25.486	0.010	0.010	0.000	0.000	0.000	0.000
187	A	304	HOH	0	-0.021	-0.018	37.526	0.002	0.002	0.000	0.000	0.000	0.000
188	A	309	HOH	0	-0.043	-0.041	37.661	0.004	0.004	0.000	0.000	0.000	0.000
189	A	310	HOH	0	-0.023	-0.027	17.787	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	317	HOH	0	0.005	0.011	36.538	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	323	HOH	0	0.010	0.009	36.998	0.001	0.001	0.000	0.000	0.000	0.000
192	A	325	HOH	0	0.007	0.003	29.278	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	326	HOH	0	0.007	0.002	40.883	0.001	0.001	0.000	0.000	0.000	0.000
194	A	331	HOH	0	-0.002	0.005	39.093	0.000	0.000	0.000	0.000	0.000	0.000
195	A	333	HOH	0	-0.002	-0.006	34.049	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	334	HOH	0	-0.051	-0.039	38.983	0.003	0.003	0.000	0.000	0.000	0.000
197	A	336	HOH	0	-0.009	0.001	8.536	0.025	0.025	0.000	0.000	0.000	0.000
198	A	345	HOH	0	-0.029	-0.032	31.807	0.004	0.004	0.000	0.000	0.000	0.000
199	A	350	HOH	0	-0.024	-0.024	41.026	0.000	0.000	0.000	0.000	0.000	0.000
200	A	355	HOH	0	0.029	0.020	30.811	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	362	HOH	0	0.007	-0.006	34.774	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	372	HOH	0	-0.029	-0.019	33.923	0.000	0.000	0.000	0.000	0.000	0.000
203	A	377	HOH	0	0.027	0.017	14.542	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	378	HOH	0	-0.014	-0.017	38.193	0.002	0.002	0.000	0.000	0.000	0.000
205	A	382	HOH	0	-0.047	-0.030	39.948	0.001	0.001	0.000	0.000	0.000	0.000
206	A	383	HOH	0	-0.022	-0.025	17.502	0.006	0.006	0.000	0.000	0.000	0.000
207	A	384	HOH	0	0.037	0.024	19.711	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	388	HOH	0	0.009	-0.016	15.966	0.024	0.024	0.000	0.000	0.000	0.000
209	A	389	HOH	0	0.038	0.038	29.109	0.001	0.001	0.000	0.000	0.000	0.000
210	A	390	HOH	0	-0.038	-0.027	39.283	0.001	0.001	0.000	0.000	0.000	0.000
211	A	391	HOH	0	-0.045	-0.044	18.388	0.019	0.019	0.000	0.000	0.000	0.000
212	A	393	HOH	0	0.014	0.004	25.549	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	397	HOH	0	0.018	0.013	21.187	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	399	HOH	0	-0.010	0.009	26.004	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	400	HOH	0	-0.030	-0.038	27.337	0.005	0.005	0.000	0.000	0.000	0.000
216	A	406	HOH	0	-0.017	-0.024	36.288	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	410	HOH	0	-0.053	-0.052	33.570	0.001	0.001	0.000	0.000	0.000	0.000
218	A	420	HOH	0	0.026	0.018	23.566	0.000	0.000	0.000	0.000	0.000	0.000
219	A	425	HOH	0	-0.016	-0.029	21.315	0.011	0.011	0.000	0.000	0.000	0.000
220	A	438	HOH	0	-0.049	-0.027	19.933	0.014	0.014	0.000	0.000	0.000	0.000
221	A	439	HOH	0	-0.008	-0.005	31.084	0.001	0.001	0.000	0.000	0.000	0.000
222	A	440	HOH	0	-0.019	-0.014	32.582	0.000	0.000	0.000	0.000	0.000	0.000
223	A	441	HOH	0	-0.029	-0.047	25.687	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	446	HOH	0	-0.076	-0.054	19.098	0.011	0.011	0.000	0.000	0.000	0.000
225	A	449	HOH	0	-0.034	-0.018	21.786	0.012	0.012	0.000	0.000	0.000	0.000
226	A	450	HOH	0	0.027	0.023	22.152	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	452	HOH	0	-0.038	-0.023	11.096	0.055	0.055	0.000	0.000	0.000	0.000
228	A	458	HOH	0	-0.053	-0.072	35.822	0.002	0.002	0.000	0.000	0.000	0.000
229	A	461	HOH	0	-0.048	-0.053	25.624	0.000	0.000	0.000	0.000	0.000	0.000
230	A	465	HOH	0	-0.042	-0.025	33.749	0.001	0.001	0.000	0.000	0.000	0.000
231	A	466	HOH	0	0.003	0.001	24.244	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	467	HOH	0	0.021	0.020	34.929	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	473	HOH	0	-0.038	-0.018	22.748	0.002	0.002	0.000	0.000	0.000	0.000
234	A	475	HOH	0	-0.044	-0.027	11.207	-0.040	-0.040	0.000	0.000	0.000	0.000
235	A	477	HOH	0	-0.018	-0.008	37.766	0.001	0.001	0.000	0.000	0.000	0.000
236	A	479	HOH	0	-0.011	0.004	19.603	0.023	0.023	0.000	0.000	0.000	0.000
237	A	481	HOH	0	0.015	0.002	29.226	0.001	0.001	0.000	0.000	0.000	0.000
238	A	483	HOH	0	0.003	0.006	31.455	0.000	0.000	0.000	0.000	0.000	0.000
239	B	319	HOH	0	0.037	0.031	21.321	-0.010	-0.010	0.000	0.000	0.000	0.000
240	B	338	HOH	0	-0.032	-0.017	21.403	0.011	0.011	0.000	0.000	0.000	0.000
241	B	368	HOH	0	-0.039	-0.023	19.783	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)